[molpro-user] SVD failing on cray xc40 (UNCLASSIFIED)
Ianni, James C CTR (US)
james.c.ianni.ctr at mail.mil
Mon Feb 9 19:21:46 GMT 2015
Classification: UNCLASSIFIED
Caveats: NONE
I have Molpro compiled with Intel 15.0.1 compiler with cray-mpich/7.1.0 on a
Cray XC40. When I run the butane_opt_transition.com example (or any other
example) molpro on two nodes under PBS, molpro starts up, runs for a little
bit, then I see SVD errors and molpro errors out. Here's my run line:
TMPD=a directory on a lustre mount that all nodes can see
LIBMOL points to ./lib/ that does exists with MOLPRO libs
molpro -N 16 -n 8 -d ${TMPD} -L ${LIBMOL} ${input} >& molpro.out
Here is the output:
cat butane_opt_transition.out
Primary working directories : /work1/ianni/187
Secondary working directories : /work1/ianni/187
Wavefunction directory : /usr/people/ianni/wfu/
Main file repository : /work1/ianni/187/
SHA1 : xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
NAME : 2012.1.20
ARCHNAME : Linux/XT
FC : ftn
FCVERSION : 15.0
BLASLIB :
id : xxxxxx
Nodes nprocs
nid00016 7
Number of processes for MPI-2 version of Molpro: nprocs(total)= 8
nprocs(compute)= 7 nprocs(helper)= 1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4;
mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
***, Bicyclo-[1.1.0]-butane Transition State
memory,1,m
basis=3-21G
L1=1.495 ang
! Define Active Variables
L2=1.418 ang
L3=1.463 ang
L4=1.093 ang
L5=1.111 ang
L6=1.098 ang
L7=1.097 ang
L8=1.110 ang
L9=1.106 ang
A1=92.1 degree
A2=62.1 degree
A3=136.0 degree
A4=123.5 degree
A5=122.4 degree
A6=124.7 degree
A7=126.7 degree
A8=117.9 degree
D1=-120.4 degree
D2=4.4 degree
D3=108.8 degree
D4=-107.5 degree
D5=84.2 degree
D6=109.3 degree
D7=-106.1 degree
geometry={C1
! Geometry Specification Z-Matrix
C2 1 L1
C3 2 L2 1 A1
C4 1 L3 2 A2 3 D1
H5 1 L4 2 A3 3 D2
H6 2 L5 1 A4 4 D3
H7 3 L6 2 A5 1 D4
H8 3 L7 2 A6 1 D5
H9 4 L8 1 A7 2 D6
H10 4 L9 1 A8 2 D7}
int
rhf
optg
root,2
! Transition State search
method,qsd
! Use Quadratic Steepest Descent Method
Variables initialized (782), CPU time= 0.00 sec
Commands initialized (547), CPU time= 0.01 sec, 517 directives.
Default parameters read. Elapsed time= 0.14 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants
Limited, 2008
Version 2012.1 linked Feb 9 2015
11:53:33
****************************************************************************
******************************************************
LABEL *
Linux-3.0xxxxxx-cray_xxxxx/nid00016(x86_64) 64 bit mpp version
DATE: 09-Feb-15 TIME: 12:56:10
****************************************************************************
******************************************************
SHA1: xxxxxxxxxxxxxxxxxxxxxxxxxxx
****************************************************************************
******************************************************
Variable memory set to 1000000 words, buffer space 230000 words
SETTING BASIS = 3-21G
SETTING L1 = 1.49500000 ANG
SETTING L2 = 1.41800000 ANG
SETTING L3 = 1.46300000 ANG
SETTING L4 = 1.09300000 ANG
SETTING L5 = 1.11100000 ANG
SETTING L6 = 1.09800000 ANG
SETTING L7 = 1.09700000 ANG
SETTING L8 = 1.11000000 ANG
SETTING L9 = 1.10600000 ANG
SETTING A1 = 92.10000000 DEGREE
SETTING A2 = 62.10000000 DEGREE
SETTING A3 = 136.00000000 DEGREE
SETTING A4 = 123.50000000 DEGREE
SETTING A5 = 122.40000000 DEGREE
SETTING A6 = 124.70000000 DEGREE
SETTING A7 = 126.70000000 DEGREE
SETTING A8 = 117.90000000 DEGREE
SETTING D1 = -120.40000000 DEGREE
SETTING D2 = 4.40000000 DEGREE
SETTING D3 = 108.80000000 DEGREE
SETTING D4 = -107.50000000 DEGREE
SETTING D5 = 84.20000000 DEGREE
SETTING D6 = 109.30000000 DEGREE
SETTING D7 = -106.10000000 DEGREE
Using spherical harmonics
Library entry C S 3-21G selected for orbital group 1
Library entry C P 3-21G selected for orbital group 1
Library entry H S 3-21G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Rotational constants: 7.8042247 7.0211678 17.5553961 GHz
(calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C1 6.00 -1.640579909 0.342559831 -0.904560907
2 C2 6.00 0.824024883 0.863916589 0.374239143
3 C3 6.00 0.084380924 -0.486625311 2.567271106
4 C4 6.00 0.668647928 -0.555867676 -2.130811827
5 H5 1.00 -3.419409756 -0.570397278 -0.386446301
6 H6 1.00 1.684650173 2.774997780 0.496440331
7 H7 1.00 -0.391230728 0.462658513 4.349949947
8 H8 1.00 0.249887640 -2.539815746 2.800655226
9 H9 1.00 1.295661019 -2.548968182 -2.316052099
10 H10 1.00 1.337443926 0.467435373 -3.826045695
Bond lengths in Bohr (Angstrom)
1-2 2.825140566 1-3 3.964423717 1-4 2.764669330 1-5 2.065470662 2-3
2.679631654
( 1.495000000) ( 2.097882678) ( 1.463000000) ( 1.093000000)
( 1.418000000)
2-4 2.883610535 2-6 2.099485732 3-7 2.074919292 3-8 2.073029566 4-9
2.097596006
( 1.525940975) ( 1.111000000) ( 1.098000000) ( 1.097000000)
( 1.110000000)
4-10 2.090037101
( 1.106000000)
Bond angles
1-2-3 92.10000000 1-2-4 57.92057221 1-2-6 123.50000000 1-3-2
45.40967985
1-3-7 123.84702362 1-3-8 109.90647887 1-4-2 59.97942779 1-4-9
126.70000000
1- 4-10 117.90000000 2- 1- 3 42.49032015 2- 1- 4 62.10000000 2-
1- 5 136.00000000
2- 3- 7 122.40000000 2- 3- 8 124.70000000 2- 4- 9 121.90052635 2-
4-10 116.50736785
3-1-4 87.53730416 3-1-5 93.58906654 3-2-4 116.61172912 3-2-6
121.62027136
4- 1- 5 133.39075532 4- 2- 6 121.38803225 7- 3- 8 112.00585093 9-
4-10 107.33380036
NUCLEAR CHARGE: 30
NUMBER OF PRIMITIVE AOS: 78
NUMBER OF SYMMETRY AOS: 78
NUMBER OF CONTRACTIONS: 48 ( 48A )
NUMBER OF CORE ORBITALS: 4 ( 4A )
NUMBER OF VALENCE ORBITALS: 22 ( 22A )
NUCLEAR REPULSION ENERGY 111.39771670
Eigenvalues of metric
1 0.118E-01 0.150E-01 0.249E-01 0.364E-01 0.476E-01 0.589E-01
0.607E-01 0.655E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
4.719 MB (compressed) written to integral file ( 67.2%)
Node minimum: 0.524 MB, node maximum: 0.786 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 99372. BUFFER LENGTH:
32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 99372 RECORD LENGTH:
262144
Memory used in sort: 0.39 MW
SORT1 READ 853217. AND WROTE 97357. INTEGRALS IN 1 RECORDS.
CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC
SORT2 READ 672700. AND WROTE 692076. INTEGRALS IN 14 RECORDS.
CPU TIME: 0.01 SEC, REAL TIME: 0.06 SEC
Node minimum: 98364. Node maximum: 99372. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
****************************************************************************
******************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 14.43 500 610 700 900
950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1700
T V H0 H01
AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.13 0.04
REAL TIME * 0.48 SEC
DISK USED * 17.85 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
****************************************************************************
******************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 15+ 15- SPACE SYMMETRY=1 SPIN SYMMETRY:
Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 15
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 NaN NaN
NaN NaN NaN 0 start
2 0.000D+00 NaN NaN NaN
NaN NaN NaN 1 diag
? Error
? SVD solve failed
? The problem occurs in rmp2f12/LinearSolveGenSvd
______________________________
Classification: UNCLASSIFIED
Caveats: NONE
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